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Substance Name: 4-Methylcyclohexanone
RN: 589-92-4
UNII: 0L1R78K79S
InChIKey: VGVHNLRUAMRIEW-UHFFFAOYSA-N

Molecular Formula

  • C7-H12-O

Molecular Weight

  • 112.171
 
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Names and Synonyms

Name of Substance

  • 4-Methylcyclohexanone

Synonyms

  • 4-07-00-00044 (Beilstein Handbook Reference)
  • 4-Methyl-1-cyclohexanone
  • 4-Methylcyclohexanone
  • AI3-15916
  • BRN 0506746
  • EINECS 209-665-3
  • Methyl-4 cyclohexanone-1
  • Methyl-4 cyclohexanone-1 [French]
  • NSC 3816
  • UNII-0L1R78K79S

Systematic Names

  • 4-Methylcyclohexanone
  • Cyclohexanone, 4-methyl-

Registry Numbers

CAS Registry Number

  • 589-92-4

FDA UNII

  • 0L1R78K79S

System Generated Number

  • 0000589924

Structure Descriptors

InChI

1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3

InChIKey

VGVHNLRUAMRIEW-UHFFFAOYSA-N

Smiles

C1(CCC(=O)CC1)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 370mg/kg (370mg/kg) CARDIAC: CHANGE IN RATE

VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION
Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 236, Pg. 633, 1953.
mouse LD50 oral 1600mg/kg (1600mg/kg)   "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4783, 1982.
rat LD50 oral 800mg/kg (800mg/kg)   "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4783, 1982.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -4.06E+01 deg C   EXP
Boiling Point 170 deg C   EXP
log P (octanol-water) 1.38 (none)   EXP
Water Solubility 7090 mg/L 25 EST
Vapor Pressure 1.5 mm Hg 20 EXP
Henry's Law Constant 6.79E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.38E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.